5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide

C14H11BCl2N4O — CID 144845303

IUPAC5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide
SMILESN#CB1CCn2nc(-c3ccc(Cl)c(Cl)c3)c(C(N)=O)c2C1
InChIInChI=1S/C14H11BCl2N4O/c16-9-2-1-8(5-10(9)17)13-12(14(19)22)11-6-15(7-18)3-4-21(11)20-13/h1-2,5H,3-4,6H2,(H2,19,22)
InChIKeyXDYOMHWZIFENME-UHFFFAOYSA-N
MW332.99 g/mol
LogP2.61
Rot. Bonds2

About 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide

5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide (PubChem CID 144845303) has the molecular formula C14H11BCl2N4O and a molecular weight of 332.99 g/mol. Its IUPAC name is 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide
PubChem CID144845303
Molecular FormulaC14H11BCl2N4O
Molecular Weight332.99 g/mol
Exact Mass332.04
IUPAC Name5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide
SMILESN#CB1CCn2nc(-c3ccc(Cl)c(Cl)c3)c(C(N)=O)c2C1
InChIInChI=1S/C14H11BCl2N4O/c16-9-2-1-8(5-10(9)17)13-12(14(19)22)11-6-15(7-18)3-4-21(11)20-13/h1-2,5H,3-4,6H2,(H2,19,22)
InChIKeyXDYOMHWZIFENME-UHFFFAOYSA-N
XLogP2.61
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.99
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-5-cyano-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide
CID 144845733
5-amino-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 144845127
2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide
CID 144845369
2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118080295
2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 126703713
3-N-(4-cyano-3-methylphenyl)-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639678
2-(3,4-dichlorophenyl)-5-[2-(2,2-difluorospiro[3.3]heptan-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 161311696
2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-cyclopropylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118085690
3-N-tert-butyl-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062347
5-N-(3-bromo-4-methylphenyl)-2-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 123319642
2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide
CID 118069321
2-(3-chloro-4-fluorophenyl)-5-N-(2,3-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650830

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide?
The IUPAC name of 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide (CID 144845303) is 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide.
What is the SMILES notation for 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide?
The canonical SMILES for 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide is N#CB1CCn2nc(-c3ccc(Cl)c(Cl)c3)c(C(N)=O)c2C1.
What is the InChIKey of 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide?
The InChIKey is XDYOMHWZIFENME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BCl2N4O/c16-9-2-1-8(5-10(9)17)13-12(14(19)22)11-6-15(7-18)3-4-21(11)20-13/h1-2,5H,3-4,6H2,(H2,19,22).
What are the key properties of 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide?
5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide has a molecular weight of 332.99 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide is sourced from PubChem (CID 144845303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).